FT-IR, FT-Raman spectra, and DFT computations of the vibrational spectra and molecular geometry of chlorzoxazone

• Spectroscopic, structural, and electronic analysis on chlorzoxazone are reported.
• DFT calculated data such as IR and NMR are consistent with the experimental data.
• Spectroscopic data suggest the presence of monomer and dimer forms in the sample.
• Experimental IR spectrum in ethanol is recorded and compared with solid phase data.
• Experimental IR data are best represented by a hybrid solvation model in theory.

Far-IR, mid-IR, and FT-Raman spectra of the chlorzoxazone (CZX) were recorded. The observed vibrational wavenumbers were analyzed and assigned to different normal modes of vibration of the molecule. Density functional calculations were performed to support wavenumber assignments of the observed bands. The equilibrium geometry and harmonic wavenumbers of CZX were calculated by the DFT B3LYP method. All tautomeric forms and dimer form of CZX were determined and optimized. Additionally, experimental FT-IR spectrum in ethanol solution was recorded and compared with solid phase experimental data for the first time. The combination of the DFT B3LYP with polarized continuum model (PCM) was employed to characterize the solvent effects in ethanol solution.

Figure optionsDownload as PowerPoint slide